Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations

The knowledge of interfacial thermal conductance(ITC)is key to understand thermal transport in nanostructures.The non-equilibrium molecular dynamics(NEMD)simulation is a useful tool to calculate the ITC.In this study,we investigate the impact of thermostat on the prediction of the ITC.The Langevin thermostat is found to result in larger ITC than the Nose-Hoover thermostat.In addition,the results from NEMD simulations with the Nose-Hoover thermostat exhibit strong size effect of thermal reservoirs.Detailed spectral heat flux decomposition and modal temperature calculation reveal that the acoustic phonons in hot and cold thermal reservoirs are of smaller temperature difference than optical phonons when using the Nose-Hoover thermostat,while phonons in the Langevin thermostat are of identical temperatures.Such a nonequilibrium state of phonons in the case of the Nose-Hoover thermostat reduces the heat flux of low-to-middle-frequency phonons.We also discuss how enlarging the reservoirs or adding an epitaxial rough wall to the reservoirs affects the predicted ITC,and find that these attempts could help to thermalize the phonons,but still underestimate the heat flux from low-frequency phonons.

Low-Temperature Thermal Conductance in Superlattice Nanowire with Structural Defect

Using the scattering-matrix cascading method, we investigate the effect of structural defect on the acoustic phonon transmission and thermal conductance in the superlattice nanowire at low temperatures. In the present system, the phonon transmissions exhibit quite complex oscillatory behaviour. It is found that a lateral defect in an otherwise periodic structure significantly decrease the thermal conductance and completely washes away the transmission quantization. However, the appreciable transmission quantization survives in the presence of a longitudinal defect whereas a good quantization plateau of thermal conductance emerges below the universal level in a wide temperature range with the lateral defect.

Crossover to Quantized Thermal Conductance in Nanotubes and Nanowires

Using the non-equilibrium Green’s function techniques with interatomic potentials, we study the temperature dependence and the crossover of thermal conductance from the usual behavior proportional to the cross-sectional area at room temperature to the universal quantized behavior at low temperature for carbon nanotubes, silicon nanowires, and diamond nanowires. We find that this crossover of thermal conductance occurs smoothly for the quasi-one-dimensional materials and its universal behavior is well reproduced by the simplified model characterized by two parameters.

Thermal conductance in a two-slit quantum waveguide

Using the scattering-matrix method, we investigate the thermal conductance in a two-slit quantum waveguide at low temperature. The results show that the total thermal conductance decreases monotonically with temperature increasing. Moreover, we find that the behaviours of the thermal conductance versus temperature are different for different types of slits.

Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide

Stacking faults(SFs)are often present in silicon carbide(SiC)and affect its thermal and heat-transport properties.However,it is unclear how SFs influence thermal transport.Using non-equilibrium molecular dynamics and lattice dynamics simulations,we studied phonon transport in SiC materials with an SF.Compared to perfect SiC materials,the SF can reduce thermal conductivity.This is caused by the additional interface thermal resistance(ITR)of SF,which is difficult to capture by the previous phenomenological models.By analyzing the spectral heat flux,we find that SF reduces the contribution of low-frequency(7.5 THz-12 THz)phonons to the heat flux,which can be attributed to SF reducing the phonon lifetime and group velocity,especially in the low-frequency range.The SF hinders phonon transport and results in an effective interface thermal resistance around the SF.Our results provide insight into the microscopic mechanism of the effect of defects on heat transport and have guiding significance for the regulation of the thermal conductivity of materials.

Wide frequency phonons manipulation in Si nanowire by introducing nanopillars and nanoparticles

The combination of different nanostructures can hinder phonons transmission in a wide frequency range and further reduce the thermal conductivity(TC).This will benefit the improvement and application of thermoelectric conversion,insulating materials and thermal barrier coatings,etc.In this work,the effects of nanopillars and Ge nanoparticles(GNPs)on the thermal transport of Si nanowire(SN)are investigated by nonequilibrium molecular dynamics(NEMD)simulation.By analyzing phonons transport behaviors,it is confirmed that the introduction of nanopillars leads to the occurrence of lowfrequency phonons resonance,and nanoparticles enhance high-frequency phonons interface scattering and localization.The results show that phonons transport in the whole frequency range can be strongly hindered by the simultaneous introduction of nanopillars and nanoparticles.In addition,the effects of system length,temperature,sizes and numbers of nanoparticles on the TC are investigated.Our work provides useful insights into the effective regulation of the TC of nanomaterials.

Material properties dependent on the thermal transport in a cylindrical nanowire

Using the elastic wave continuum model, we investigate the effect of material properties on ballistic thermal transport in a cylindrical nanowire. A comparative analysis for the convexity-shaped and concavity-shaped structure is made. It is found that in the convexity-shaped structure, the material with higher wave velocity in the convexity region can increase the thermal conductance at the lower temperature range; the thermal conductance of the nanowire with higher wave velocity in the convexity region is lower than that of the nanowire with lower wave velocity in the convexity region at the higher temperature range. However, in the concavity-shaped structure, the material properties of the concavity region have less effect on the thermal conductance at the lower temperature range; the material with higher wave velocity in the concavity region can reduce the thermal conductance at the higher temperature range. A brief analysis of these results is given.

Unifying quantum heat transfer and superradiant signature in a nonequilibrium collective-qubit system:A polaron-transformed Redfield approach

We investigate full counting statistics of quantum heat transfer in a collective-qubit system constructed by multiqubits interacting with two thermal baths. The nonequilibrium polaron-transformed Redfield approach embedded with an auxiliary counting field is applied to obtain the steady state heat current and fluctuations, which enables us to study the impact of the qubit–bath interaction in a wide regime. The heat current, current noise, and skewness are all found to clearly unify the limiting results in the weak and strong couplings. Moreover, the superradiant heat transfer is clarified as a system-size-dependent effect, and large number of qubits dramatically suppress the nonequilibrium superradiant signature.

An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyzing the difference of the results from the phase-space method and Gaussian broadening method. As a demonstration, using the present approach,we investigate the phonon transport in a typical layered material, graphite. Our scheme is benchmarked by comparing with other zone sampling methods. Both the three-phonon phonon scattering rates and thermal conductivity are consistent with the prediction from the widely used tetrahedron method and adaptive broadening method. The computational efficiency of our scheme is more than one order of magnitude higher than the two other methods. Furthermore, the effect of fourphonon scattering in phonon transport in graphite is also investigated. It is found that four-phonon scattering reduces the through-plane thermal conductivity by 10%. Our methods could be a reference for the prediction of thermal conductivity of anisotropic material in the future.

Molecular dynamics study of thermal conductivities of cubic diamond,lonsdaleite,and nanotwinned diamond via machine-learned potential

Diamond is a wide-bandgap semiconductor with a variety of crystal configurations,and has the potential applications in the field of high-frequency,radiation-hardened,and high-power devices.There are several important polytypes of diamonds,such as cubic diamond,lonsdaleite,and nanotwinned diamond(NTD).The thermal conductivities of semiconductors in high-power devices at different temperatures should be calculated.However,there has been no reports about thermal conductivities of cubic diamond and its polytypes both efficiently and accurately based on molecular dynamics(MD).Here,using interatomic potential of neural networks can provide obvious advantages.For example,comparing with the use of density functional theory(DFT),the calculation time is reduced,while maintaining high accuracy in predicting the thermal conductivities of the above-mentioned three diamond polytypes.Based on the neuroevolution potential(NEP),the thermal conductivities of cubic diamond,lonsdaleite,and NTD at 300 K are respectively 2507.3 W·m^(-1)·K^(-1),1557.2 W·m^(-1)·K^(-1),and 985.6 W·m^(-1)·K^(-1),which are higher than the calculation results based on Tersoff-1989 potential(1508 W·m^(-1)·K^(-1),1178 W·m^(-1)·K^(-1),and 794 W·m^(-1)·K^(-1),respectively).The thermal conductivities of cubic diamond and lonsdaleite,obtained by using the NEP,are closer to the experimental data or DFT data than those from Tersoff-potential.The molecular dynamics simulations are performed by using NEP to calculate the phonon dispersions,in order to explain the possible reasons for discrepancies among the cubic diamond,lonsdaleite,and NTD.In this work,we propose a scheme to predict the thermal conductivity of cubic diamond,lonsdaleite,and NTD precisely and efficiently,and explain the differences in thermal conductivity among cubic diamond,lonsdaleite,and NTD.

Phonon thermal transport properties of XB_(2)(X=Mg and Al)compounds:considering quantum confinement and electron-phonon interaction

XB_(2)(X=Mg and Al)compounds have drawn great attention for their superior electronic characteristics and potential applications in semiconductors and superconductors.The study of phonon thermal transport properties of XB_(2)is significant to their application and mechanism behind research.In this work,the phonon thermal transport properties of three-dimensional(3D)and two-dimensional(2D)XB_(2)were studied by first-principles calculations.After considering the electron-phonon interaction(EPI),the thermal conductivities(TCs)of 3D Mg B_(2)and 3D Al B_(2)decrease by 29%and 16%which is consistent with experimental values.Moreover,the underlying mechanisms of reduction on lattice TCs are the decrease in phonon lifetime and heat capacity when considering quantum confinement effect.More importantly,we are surprised to find that there is a correlation between quantum confinement effect and EPI.The quantum confinement will change the phonon and electron characteristics which has an impact on EPI.Overall,our work is expected to provide insights into the phonon thermal transport properties of XB_(2)compounds considering EPI and quantum confinement effect.

Influence of surface scattering on the thermal properties of spatially confined GaN nanofilm

Gallium nitride（GaN）, the notable representative of third generation semiconductors, has been widely applied to optoelectronic and microelectronic devices due to its excellent physical and chemical properties. In this paper, we investigate the surface scattering effect on the thermal properties of GaN nanofilms. The contribution of surface scattering to phonon transport is involved in solving a Boltzmann transport equation（BTE）. The confined phonon properties of GaN nanofilms are calculated based on the elastic model. The theoretical results show that the surface scattering effect can modify the cross-plane phonon thermal conductivity of GaN nanostructures completely, resulting in the significant change of size effect on the conductivity in GaN nanofilm. Compared with the quantum confinement effect, the surface scattering leads to the order-of-magnitude reduction of the cross-plane thermal conductivity in GaN nanofilm. This work could be helpful for controlling the thermal properties of Ga N nanostructures in nanoelectronic devices through surface engineering.

Surface effects on the thermal conductivity of silicon nanowires

Thermal transport in silicon nanowires(SiNWs)has recently attracted considerable attention due to their potential applications in energy harvesting and generation and thermal management.The adjustment of the thermal conductivity of SiNWs through surface effects is a topic worthy of focus.In this paper,we briefly review the recent progress made in this field through theoretical calculations and experiments.We come to the conclusion that surface engineering methods are feasible and effective methods for adjusting nanoscale thermal transport and may foster further advancements in this field.

Review:Phonon Engineering in Thermoelectric Materials

One of the abundantly available energies that could be found in industrial power plants, running vehicles, nuclear power stations, etc. is known as thermal energy. A physical phenomenon known as thermoelectricity converts thermal energy into electrical energy and vice versa, providing a green route for power generation and a potential solution to the world energy crisis. The thermoelectric conversion efficiency is generally characterized by the temperature-dependent dimensionless figure of merit(zT), which is generally promoted by increasing the power factor and reducing the thermal conductivity. The present work reviews heat transmission in thermoelectric materials, particularly phonon engineering to reduce the lattice thermal conductivity. The two leading strategies of point defects engineering and nanostructuring for reducing thermal conductivity have been summarized. The optimized reported zTs of various thermoelectric materials in terms of reduced thermal conductivity have been presented.

单层MoS_(2)中声子热输运的第一性原理研究

基于密度泛函理论和声子玻尔兹曼输运理论,研究了单层MoS_(2)的晶格热导率对温度的依赖关系,深入研究了单层MoS_(2)中声子的热输运机理。结果表明:单层MoS_(2)的晶格热导率在300K时为101.5W/(m·K),且热导率随温度的升高而降低。通过对比各声子支分析,得到单层MoS_(2)纵向声学支(LA)的群速度最大,且LA支占有单层MoS_(2)热导率的最大贡献率(46.47%)。最后计算了单层MoS_(2)的代表性声子平均自由程,发现当单层MoS_(2)的特征尺寸小于40.9nm时,可以通过改变纳米结构来有效地调节MoS_(2)的热导率。

界面工程调控GaN基异质结界面热传导性能研究

GaN以其宽禁带、高电子迁移率、高击穿场强等特点在高频大功率电子器件领域有着巨大的应用前景.大功率GaN电子器件在工作时存在明显的自热效应,产生大量焦耳热,散热问题已成为制约其发展的瓶颈.而GaN与衬底间的界面热导是影响GaN电子器件热管理全链条上的关键环节.本文首先讨论各种GaN界面缺陷及其对界面热导的影响;然后介绍常见的界面热导研究方法,包括理论分析和实验测量;接着结合具体案例介绍近些年发展的GaN界面热导优化方法,包括常见的化学键结合界面类型及范德瓦耳斯键结合的弱耦合界面;最后总结全文,为GaN器件结构设计提供有价值参考.

基于第一性原理的单层WS_(2)热输运特性研究

二维WS_(2)是一种层状过渡金属硫化物,因其具有特殊的层状结构、可调带隙及稳定的物理化学性质而备受关注。结合玻尔兹曼输运方程(BTE)和密度泛函理论(DFT),利用第一性原理研究了单层WS_(2)声子的输运特性,分析了声子的谐性效应和非谐性效应对WS_(2)晶格热导率的影响机理,计算了其声子的临界平均自由程,提出通过调整阻断频率的方法来调控WS_(2)的晶格热导率。研究结果表明:单层WS_(2)在300 K时的本征晶格热导率为149.12 W/(m·K),且随温度的升高而降低;从各声子支对总热导率的贡献来看,声学声子支起主要作用,特别是纵向声学(longitudinal acoustic, LA)声子支对单层WS_(2)热导率的贡献百分比最大(44.28%);单层WS_(2)声学声子支和光学声子支之间的较大带隙(声光学声子支之间无散射)导致其具有较高的晶格热导率。本文研究可为基于单层WS_(2)纳米电子器件的设计和改进提供借鉴和理论指导。

Effects of electron-phonon coupling on the phonon transport properties of the Weyl semimetals NbAs and TaAs:A comparative study

It has now become recognized that the electron-phonon coupling(EPC)may play an important role in governing the phonon transport,especially for metallic and semiconducting systems at high carrier concentration.Here we focus on the Weyl semimetals TaAs and NbAs and give a comparative study on their phonon transport properties by explicitly including the EPC in first-principles calculations.It is found that the lattice thermal conductivities of both systems are significantly reduced by the EPC,which is more pronounced for the TaAs compared with the NbAs at the same carrier concentration.Detailed analysis indicates that the TaAs exhibits smaller EPC phonon relaxation time,as characterized by stronger EPC strength which is associated with larger deformation potential constant and Born effective charge.Moreover,we see that the TaAs exhibits obviously larger overlap between the EPC relaxation time and that from intrinsic phonon-phonon scattering,which could further reduce the lattice thermal conduc-tivity.Our work not only highlights the vital importance of EPC in accurately predicting the phonon transport behaviors,but also offers a simple alternative to evaluate the EPC strength of various material systems.

二元氧化物Yb_(3)TaO_(7)的非晶状热传导机理

具有非晶状热导率的固体材料在热能转换和热管理应用中备受青睐.因此,揭示晶体材料的非晶状热传导机理对于开发和设计低热导率材料至关重要.本文运用原子模拟方法揭示了萤石结构二元简单晶体Yb_(3)TaO_(7)的非晶状低热导率的物理机理.研究发现,萤石Yb_(3)TaO_(7)的低热导率主要是由O-Yb和O-Ta之间的原子间结合力相差较大引起的.这种相差较大的原子键可以极大地软化声子模式,从而抑制声子输运.振动模式分解显示,萤石Yb_(3)TaO_(7)中的大多数声子模式位于Ioffe-Regel极限以下,表现出强烈的扩散特征.萤石Yb_(3)TaO_(7)中绝大部分(>90%)的热流是通过扩散模式而不是传播模式传输.因此,萤石Yb_(3)TaO_(7)中的热传导表现出独特的类非晶特性.同时发现,萤石Yb_(3)TaO_(7)中的光学声子模式在热传导中发挥着重要的作用.本文对于原子间结合力与低热导率之间关系的认识,以及开发和设计低热导率材料提供了新思路.

Ballistic thermal transport in a cylindrical quantum structure modulated with double quantum dots

Ballistic thermal transport properties in a cylindrical quantum structure modulated with double quantum dots(DQDs) are investigated.Results show that the transmission coefficients exhibit the irregular oscillation.Some resonant transmission peaks and stop-frequency gaps can be observed,and the number and positions of these peaks and gaps are sensitive to the sizes of DQDs.With increasing the temperature,the thermal conductance undergoes a transition from the decrease to increase,and can be efficiently tuned by modulating the radius,length of DQDs as well as the interval between DQDs.In addition,at low temperatures,the enhancement of the thermal conductance can be also observed in this case.Some similarities and differences between the cylindrical and rectangular structures are identified.